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B2O3

Alexandria ALEX

Alex-ID: agm077414404 · 空间群: P1 (#1)

基础信息

化学式
B2O3
Alex-ID
agm077414404
元素数
2
位点数
10
空间群
P1 (#1)
晶系
triclinic
体积
116.96
ų
晶胞参数 a
4.4832
Å
晶胞参数 b
4.8449
Å
晶胞参数 c
6.0359
Å
α 角
106.10
°
β 角
101.50
°
γ 角
104.21
°

组成

元素组成(原子分数)
组成信息
化学式
B2O3
B
4.00 · 40.0%
O
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.1067
eV/atom
形成能
-2.6961
eV/atom
校正后总能量
-83.4197
eV
原始总能量
-79.2060
eV

电子结构

间接带隙
5.4756
eV
直接带隙
5.4900
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3_3757_spg43

分解产物

B2O3

计算时间

2025-01-14 07:56:21

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm077414404).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm077414404
data_agm077414404
_cell_length_a     4.48324
_cell_length_b     4.84489
_cell_length_c     6.03588
_cell_angle_alpha  106.10472
_cell_angle_beta   101.50463
_cell_angle_gamma  104.21487
_cell_volume       116.95526
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  B1 B 0.68461 0.06832 0.63253 1.00000
  B2 B 0.57251 0.12740 0.24700 1.00000
  B3 B 0.25521 0.18297 0.85839 1.00000
  B4 B 0.51892 0.64310 0.25702 1.00000
  O1 O 0.47273 0.32452 0.12350 1.00000
  O2 O 0.95249 0.17246 0.85054 1.00000
  O3 O 0.61672 0.74335 0.49390 1.00000
  O4 O 0.75175 0.24691 0.47371 1.00000
  O5 O 0.45612 0.81802 0.11569 1.00000
  O6 O 0.38814 0.09724 0.68804 1.00000
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